2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine

C8H8F8N2 — CID 16742295

IUPAC2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C1=NCCCN1
InChIInChI=1S/C8H8F8N2/c9-4(10)6(11,12)8(15,16)7(13,14)5-17-2-1-3-18-5/h4H,1-3H2,(H,17,18)
InChIKeyYBYYPSBSDWPACG-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.55
Rot. Bonds4

About 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine

2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 16742295) has the molecular formula C8H8F8N2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine
PubChem CID16742295
Molecular FormulaC8H8F8N2
Molecular Weight284.15 g/mol
Exact Mass284.06
IUPAC Name2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C1=NCCCN1
InChIInChI=1S/C8H8F8N2/c9-4(10)6(11,12)8(15,16)7(13,14)5-17-2-1-3-18-5/h4H,1-3H2,(H,17,18)
InChIKeyYBYYPSBSDWPACG-UHFFFAOYSA-N
XLogP2.55
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine (CID 16742295) is 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine is FC(F)C(F)(F)C(F)(F)C(F)(F)C1=NCCCN1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is YBYYPSBSDWPACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F8N2/c9-4(10)6(11,12)8(15,16)7(13,14)5-17-2-1-3-18-5/h4H,1-3H2,(H,17,18).
What are the key properties of 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine?
2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 284.15 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 16742295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).